Chemical Components in the PDB

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J4G : Summary

Code

J4G

One-letter code

X

Molecule name

3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-deoxy-3'-[(L-alpha-glutamyl)amino]adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.6 (4~{S})-5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl]amino]-4-azanyl-5-oxidanylidene-pentanoic acid

Formula

C15 H22 N7 O9 P

Formal charge

0

Molecular weight

475.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(C(NC3C(C(n2c1c(c(ncn1)N)nc2)OC3COP(O)(=O)O)O)=O)CCC(O)=O
SMILES CACTVS 3.385 N[CH](CCC(O)=O)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)NC(=O)C(CCC(=O)O)N)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)N)O)N

IUPAC InChI

InChI=1S/C15H22N7O9P/c16-6(1-2-8(23)24)14(26)21-9-7(3-30-32(27,28)29)31-15(11(9)25)22-5-20-10-12(17)18-4-19-13(10)22/h4-7,9,11,15,25H,1-3,16H2,(H,21,26)(H,23,24)(H2,17,18,19)(H2,27,28,29)/t6-,7+,9+,11+,15+/m0/s1

IUPAC InChI key

SDRBGGWQNQDMBH-HQMNMZSFSA-N
J4G

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-09

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned